2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one

C16H12BrN3O — CID 135773852

IUPAC2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Nc2cccc(Br)c2)[nH]1
InChIInChI=1S/C16H12BrN3O/c17-12-7-4-8-13(9-12)18-16-19-14(10-15(21)20-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21)
InChIKeyUBAKSTRSUQGSHV-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.94
Rot. Bonds3

About 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one

2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135773852) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one
PubChem CID135773852
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(Nc2cccc(Br)c2)[nH]1
InChIInChI=1S/C16H12BrN3O/c17-12-7-4-8-13(9-12)18-16-19-14(10-15(21)20-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21)
InChIKeyUBAKSTRSUQGSHV-UHFFFAOYSA-N
XLogP3.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxyanilino)-4-phenyl-1H-pyrimidin-6-one
CID 135460740
2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733007
2-(3-bromoanilino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741311
2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510
2-(hydroxyamino)-4-phenyl-1H-pyrimidin-6-one
CID 135421720
2-(1H-benzimidazol-2-ylamino)-4-phenyl-1H-pyrimidin-6-one
CID 135433872
N-[3-[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 135436593
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
N-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135590630
2-anilino-4-(2-methoxy-4-pyridinyl)-1H-pyrimidin-6-one
CID 170655980
2-(3-bromophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135418402
2-(2-bromoanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136741078

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one (CID 135773852) is 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(Nc2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is UBAKSTRSUQGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-12-7-4-8-13(9-12)18-16-19-14(10-15(21)20-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21).
What are the key properties of 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one?
2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 342.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).